Paramagnetic Complexes In High Resolution Nmr Spectroscopy

Author : Vladimir Kirillovich Voronov,A. V. Podoplelov
Publisher : Unknown
Page : 190 pages
File Size : 41,5 Mb
Release : 2015
Category : SCIENCE
ISBN : 1634830016

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Paramagnetic Complexes in High Resolution NMR Spectroscopy by Vladimir Kirillovich Voronov,A. V. Podoplelov Pdf

The monograph covers theoretical aspects of the method based on the analysis of NMR spectra transformed by electron-nuclear or hyperfine coupling, and provides examples of its practical application for the solution of different tasks related to structure and intramolecular dynamics of multi-electron systems. The fundamentals of NMR theory in paramagnetic systems were formulated by Blombergen, McConnell, Solomon, Berkheyn and other researchers. However, wide application of HFC specifics for the solution of diverse chemical tasks was triggered later, after the development of a method for analysis of NMR spectra transformed by additives of paramagnetic complexes. The book consists of three chapters. Chapter 1 discloses the fundamentals of high resolution NMR spectra transformed by hyperfine coupling. The two other chapters illustrate fruitfulness and prospects of the application of NMR phenomenon in paramagnetic systems for studying molecular structure. Examples of specific spectra, analyzed in the monograph, are selected in such a way that they could help a reader understand a circle of possible problems which are solved using peculiarities of the NMR phenomenon in paramagnetic systems. The same examples also illustrate the techniques which can be employed for obtaining information on the molecular structure of both ligands and complexes using their NMR spectra transformed by hyperfine coupling.

Author : Juha Vaara
Publisher : Elsevier Inc. Chapters
Page : 456 pages
File Size : 42,9 Mb
Release : 2013-06-08
Category : Science
ISBN : 9780128082973

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High Resolution NMR Spectroscopy by Juha Vaara Pdf

The theory and quantum-chemical calculations of the spectral parameters of nuclear magnetic resonance (NMR) are well established in the case of diamagnetic, closed-shell molecules. In contrast, NMR calculations of paramagnetic, open-shell molecules (pNMR) are scarce, limited by both assumptions within the underlying theoretical background as well as the availability of computational implementations. We discuss the systematic development of pNMR theory that recently culminated in a novel, general and systematic electronic structure approach for the shielding tensor and the associated chemical shift for paramagnetic, open-shell atoms, molecules, and nonmetallic solids. The approach has now been extended for the first time to a higher than doublet spin state as well as arbitrary spatial symmetry. The approach is formulated without reference to spin susceptibility, in contrast to the contemporary experimental procedure and approximate quantum-chemical treatment of axial zero-field splitting. As a result of the systematic procedure, all the temperature-dependent hyperfine shielding terms are generalized and, for example, the leading-order nonrelativistic dipolar term now provides an isotropic chemical shift contribution for species with triplet and higher spin multiplicity. Recent first-principles quantum-chemical calculations of pNMR chemical shifts are reviewed both using the novel theory as well as earlier approaches.

Author : Edwin D. Becker
Publisher : Unknown
Page : 332 pages
File Size : 50,7 Mb
Release : 1969
Category : Nuclear magnetic resonance
ISBN : MINN:31951000475424O

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High Resolution NMR by Edwin D. Becker Pdf

Author : P.L. Corio
Publisher : Elsevier
Page : 561 pages
File Size : 50,6 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323145992

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Structure of High-Resolution NMR Spectra by P.L. Corio Pdf

Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra. The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments. Physicists, chemists, and researchers will find the book a valuable reference text.

Author : Anonim
Publisher : Newnes
Page : 448 pages
File Size : 53,9 Mb
Release : 2013-06-08
Category : Science
ISBN : 9780444594143

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High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures by Anonim Pdf

The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends.This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures Emphasis on conceptual aspects Contributions by specialists who use the discussed methodologies in their everyday work

Author : B. I. Ionin
Publisher : Springer Science & Business Media
Page : 396 pages
File Size : 49,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468417852

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NMR Spectroscopy in Organic Chemistry by B. I. Ionin Pdf

In recent years high-resolution nuclear magnetic resonance spec troscopy has found very wide application in organie chemistry in structural and physicochemical investigations and. also in the study of the characteristics of organic compounds which are re lated to the distribution of the electron cloud in the molecules. The vigorous development of this method, which may really be re garded as an independent branch of science, is the result of ex tensive progress in NMR technology, the refinement of its theory, and the accumulation of large amounts of experimental material, which has been correlated by empiricallaws and principles. The literature directly concerned with the NMR method and its applica tion has now grown to such an extent that a complete review of it is practically impossible. Therefore the authors have limited themselves to an examination of only the most important, funda mental, and general investigations. The book consists of six chapters. In the first chapter we have attempted to present the fundamentals of the NMR method in such a way that the reader with little knowledge of the subject will be able to use the method in practical work for investigating simple compounds and solving simple problems. The three subsequent chapters give a deeper analysis of the method, while the last two chapters and the appendix illustrate the various applications of NMR spectroscopy in organic chemistry.

Author : Ivano Bertini,Claudio Luchinat,Giacomo Parigi
Publisher : Elsevier
Page : 384 pages
File Size : 45,7 Mb
Release : 2001-07-04
Category : Science
ISBN : 9780080541488

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Solution NMR of Paramagnetic Molecules by Ivano Bertini,Claudio Luchinat,Giacomo Parigi Pdf

NMR is a growing technique which represents a generalized, spread, common tool for spectroscopy and for structural and dynamic investigation. Part of the field of competence of NMR is represented by molecules with unpaired electrons, which are called paramagnetic. The presence of unpaired electrons is at the same time a drawback (negative effect) and a precious source of information about structure and dynamics. New phenomena and effects are described which are due to the high magnetic fields and advances in the methodology. Solution NMR of Paramagnetic Molecules is unique in dealing with these matters. The scope is that of presenting a complete description, which is both rigorous and pictorial, of theory and experiments of NMR of paramagnetic molecules in solution. Pertinent examples are described. From the time dependent behaviour of electrons in the various metal ions including polimetallic systems to the hyperfine-based information, and from NMR experiments to constraints for solution structure determination. The book's major theme is how to perform high resolution NMR experiments and how to obtain structural and dynamic information on paramagnetic metal ion containing systems.

Author : Atta-ur-Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Page : 289 pages
File Size : 54,9 Mb
Release : 2016-11-22
Category : Science
ISBN : 9781681082875

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Applications of NMR Spectroscopy by Atta-ur-Rahman,M. Iqbal Choudhary Pdf

Applications of NMR Spectroscopy is a book series devoted to publishing the latest advances in the applications of nuclear magnetic resonance (NMR) spectroscopy in various fields of organic chemistry, biochemistry, health and agriculture. The fifth volume of the series features several reviews focusing on NMR spectroscopic techniques for identifying natural and synthetic compounds (polymer and peptide characterization, GABA in tinnitus affected mice), medical diagnosis and therapy (gliomas) and food analysis. The spectroscopic methods highlighted in this volume include high resolution proton magnetic resonance spectroscopy and solid state NMR.

Author : Rubén H. Contreras,Cláudio F. Tormena,Lucas C. Ducati,T. Llorente
Publisher : Elsevier Inc. Chapters
Page : 456 pages
File Size : 41,7 Mb
Release : 2013-06-08
Category : Science
ISBN : 9780128083048

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High Resolution NMR Spectroscopy by Rubén H. Contreras,Cláudio F. Tormena,Lucas C. Ducati,T. Llorente Pdf

In this chapter, the qualitative model described in is applied to show systematic rationalizations in terms of chemical interactions that define well-known trends for chemical shifts corresponding to 13C, 15N, 17O, and 19F isotopes. The theoretical fundamentals for this approach are given in . They could be a bit difficult to follow for readers who do not have a good training in physics and mathematics. However, this difficulty was intended to be overcome by resorting in to describing this approach and providing “physically” several mathematical expressions and describing them in terms of familiar concepts employed frequently in different branches of chemistry and structural biology. The authors believe that once readers understand how easy this approach is and how it facilitates building pictorial representations of how several chemical interactions can be detected by means of high-resolution NMR spectroscopy, the initial problems will be overcome very soon.

Author : Ulrich Haeberlen
Publisher : Elsevier
Page : 205 pages
File Size : 42,9 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323160254

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High Resolution NMR in Solids Selective Averaging by Ulrich Haeberlen Pdf

High Resolution NMR in Solids: Selective Averaging presents the principles and applications of the four approaches to high resolution NMR in solids — magic-angle sample spinning, multiple-pulse, proton-enhanced nuclear induction, and indirect detection methods. Divided into six chapters, this book initially describes the tensorial properties of nuclear spin interactions in both ordinary and spin spaces. It then deals with the manifestations of nuclear magnetic shielding in NMR spectra of both single-crystal and powder samples, and then discusses the techniques for analyzing spectra and rotation patterns in terms of shielding tensors. A wide range of NMR phenomena that are result of intentional or natural, selective or unselective averaging processes and the average Hamiltonian theory that yields the inclusion of correction are covered. This book also provides a detailed discussion on multiple-pulse sequences intended for high resolution NMR in solids. The concluding chapter examines the applications of multiple-pulse techniques, with particular emphasis on measurements of 19F and 1H shielding tensors. Discussions on rotations of angular momentum operators; time ordering and the Magnus expansion; off-resonance averaging of the second-order dipolar Hamiltonian; and phase transients are covered in the supplemental texts.

Author : Rubén H. Contreras
Publisher : Elsevier Inc. Chapters
Page : 456 pages
File Size : 47,6 Mb
Release : 2013-06-08
Category : Science
ISBN : 9780128082959

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High Resolution NMR Spectroscopy by Rubén H. Contreras Pdf

In this introductory chapter are described briefly the aims and scopes of this multiauthor book. One of the main ideas behind them is helping its readership to understand some approaches for extracting information on subtle chemical interactions, defining trends of such parameters from either measured or calculated high-resolution NMR parameters (indirect nuclear spin–spin coupling constants and nuclear magnetic shielding constant) without needing to acquire solid backgrounds on quantum chemistry. However, in all cases, the discussed ideas are based on solid grounds, and adequate references are quoted for readers interested in a better understanding of the basic concepts lying behind such approaches. It is highlighted that such discussions are restricted only to a few methods in order to both avoid overlapping this book with descriptions found in the current literature and to avoid lengthening this book beyond reasonable limits. It was also considered pertinent to include chapters dealing with concepts whose importance are increasing rapidly in modern NMR spectroscopy like for instance, relativistic effects on NMR parameters in compounds containing heavy atoms, and NMR spectroscopy in paramagnetic species, pNMR. Also, it was considered opportune including in this book excellent examples showing how very good excellent sets of experimental values can provide interesting insight in some chemical interactions.

Author : Ivano Bertini,Claudio Luchinat
Publisher : Benjamin-Cummings Publishing Company
Page : 344 pages
File Size : 46,5 Mb
Release : 1986
Category : Science
ISBN : UOM:39015016014444

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NMR of Paramagnetic Molecules in Biological Systems by Ivano Bertini,Claudio Luchinat Pdf

Author : The Nuclear Magnetic Resonance Society of Japan
Publisher : Springer
Page : 636 pages
File Size : 52,5 Mb
Release : 2017-11-23
Category : Science
ISBN : 9789811059667

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Experimental Approaches of NMR Spectroscopy by The Nuclear Magnetic Resonance Society of Japan Pdf

This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.

Author : J. W. Emsley,J Feeney,L H Sutcliffe
Publisher : Elsevier
Page : 543 pages
File Size : 44,7 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483184081

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High Resolution Nuclear Magnetic Resonance Spectroscopy by J. W. Emsley,J Feeney,L H Sutcliffe Pdf

High Resolution Nuclear Magnetic Resonance Spectroscopy, Volume 2 provides a comprehensive coverage of the theories and methods for analysis of high resolution spectra. The title also presents a discourse on other variables that affect the spectra. The text first details the correlations of 1H resonance spectral parameters with molecular structure, and then proceeds to tackling the 19F nuclear magnetic resonance studies. Next, the selection deals with the NMR spectra of nuclei other than hydrogen fluoride. The text also provides data sets, such as nuclear properties, T-values, and chemical shifts. The book will be of great use to scientists who utilize nuclear magnetic resonance in their work.

Author : Timothy D.W. Claridge
Publisher : Newnes
Page : 400 pages
File Size : 43,7 Mb
Release : 2009
Category : Mathematics
ISBN : 9780080546285

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High-Resolution NMR Techniques in Organic Chemistry by Timothy D.W. Claridge Pdf

"Nuclear Magnetic Resonance (NMR) Spectroscopy remains the foremost analytical technique for the structure elucidation of organic molecules and an indispensable tool for the synthetic, medicinal and natural product chemist. New techniques continue to emerge and the application of NMR methods continues to expand. High-Resolution NMR Techniques in Organic Chemistry is designed for use in academic and industrial NMR facilities, as a text for graduate-level NMR courses, and as an accessible reference for the chemist's or spectroscopist's desk."--BOOK JACKET.